scholarly journals Epoxy Resins and their Zinc Composites as Novel Anti-Corrosive Materials for Copper in 3% Sodium Chloride Solution: Experimental and Computational Studies

2020 ◽  
Vol 2 (2) ◽  
pp. 40-41
Keyword(s):  
Epoxy Resins ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Md Simulations ◽  
Corrosion Current ◽  
Metallic Surface ◽  
Computational Studies ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Phosphoric Triamide

The evaluation the anticorrosive performance of two macromolecular aromatic epoxy resins (ERs), namely, tetra glycidyl of ethylene dianiline (TGEDA), hexaglycidyl Tris (p-Ethylene Dianiline) Phosphoric Triamide (HGEDPAT), and their polymer composite reinforced with Zinc for copper corrosion in 3% NaCl by means of computational and experimental analyses. Anticorrosive property of the standards and composites was demonstrated using experimental and computational methods. Electrochemical results showed that HGEDAPT cured with methylene dianiline (MDA) showed better protection efficiency with optimum corrosion current density (icorr) value of 2.0 µcm-2 and the polarization resistance (Rp) value of 17,00 kΩ.cm2 than that of TGEDA-MDA having icorr value of 2.4 µcm-2 and the Rp value of 15.24 kΩ.cm2. The anticorrosive effect of TGEDA-MDA and HGEDAPT-MDA was evaluated in the presence of 5% zinc (Zn). Experimental results demonstrate that the presence of 5% of zinc in TGEDA-MDA and HGEDAPT-MDA formulations significantly enhanced their protection ability. The anticorrosive effect of different formulations followed the order: ER1 (TGEDA-MDA) (potentiodynamic polarization (PDP); 90% and electrochemical impedance spectroscopy (EIS) 92%) < ER2 (HGEDAPT-MDA) (PDP; 92% and EIS 93%) < ER3 (TGEDA-MDA-5%Zn) (PDP; 96% and EIS 97%) < ER4 (HGEDAPT-MDA-5%Zn) (PDP; 97% and EIS 98.5%). Density Functional Theory (DFT) study revealed that ER1 and ER2 interact with the metallic surface using donor-acceptor interactions in which electron-rich centers acted as the most favorable sites for the interactions. Molecular dynamics (MD) simulations studies suggest that ER1 and ER2 acquire flat or horizontal orientations, and their orientations on the metallic surface are largely influenced by the presence of zinc. Different experimental and computational studies are in good agreement.

scholarly journals Calcium D-Pantothenate as Green Corrosion Inhibitor on Mild Steel in 240 ppm NaCl Solution

2019 ◽  
Vol 9 (2S2) ◽  
pp. 435-442
Keyword(s):  
Mild Steel ◽  
Corrosion Inhibitor ◽  
Potentiodynamic Polarization ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Corrosion Current ◽  
Nacl Solution ◽  
Functional Theory ◽  
Vitamin B5 ◽  
Quantum Chemical Data

Corrosion inhibition of mild steel in 240 ppm NaCl solution using Calcium D-Pantothenate (Vitamin B5 ) as corrosion inhibitor is studied using electrochemical impedance, potentiodynamic polarization and weight loss studies. From the potentiodynamic polarization studies, icorr (corrosion current density) decreases with increasing the concentration of vitamin B5 (VB5 ). The CR (corrosion rate) decreases and the IE (inhibition efficiency) of VB5 increases on increasing the concentration of VB5 .Surface investigation using SEM, EDX spectra, UV-Vis, FTIR, electrochemical impedance, potentiodynamic polarization and adsorption isotherm parameter of VB5 in 240 ppm NaCl solution shows that VB5 can act asworthy corrosion inhibitors. Quantum chemical data obtained from density functional theory (DFT) calculations also agreed with the experimental outcomes.

scholarly journals Electrochemical And DFT Investigations of Anticorrosive Potentials of Selected Sulphonamides Based On Adsorption At Aluminium/Aqueous Acid Interface

2021 ◽  
Author(s):  
Lutendo C. Murulana ◽  
Tshimangadzo Nesane ◽  
Mwadham M. Kabanda ◽  
Lukman O. Olasunkanmi ◽  
Eno E. Ebenso
Keyword(s):  
Density Functional ◽  
Electrochemical Impedance ◽  
Corrosion Current ◽  
Functional Theory ◽  
Surface Protection ◽  
Adsorption Sites ◽  
Aqueous Acid ◽  
Langmuir Isotherm Model ◽  
Current Densities ◽  
Eis Measurements

Abstract The anticorrosive properties of six (6) selected sulphonamide derivatives on the aluminium surface were investigated in order to reveal their mechanism and mode of adsorption on Al/HCl interface, as well as the strength of the interactions between the inhibitor and Al surface. Electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) techniques were utilised to evaluate the inhibition efficiencies of the selected compounds, while scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy techniques were utilised to understand the surface morphology of Al and adsorption sites of the sulphonamides. Density functional theory (DFT) calculations were utilised to investigate the strength of interactions between the inhibitor molecules and Al. Corrosive electrolyte of 1 M hydrochloric acid was employed in the study. All the studied sulphonamides showed excellent corrosion inhibition efficiencies with maximum values of up to 95%-97% at the optimum concentrations (4 × 10-5 M - 4 × 10-5 M), based on EIS measurements. The EIS parameters further revealed adsorbed film of the sulphonamides on the Al surface with capacitive-inductive characters. All the six sulphonamides reduced the corrosion current densities for both anodic and cathodic half-reactions and shifted the corrosion potentials to some anodically nobler values as revealed by the PDP data. Adsorption of the sulphonamides at the Al/HCl interface was described by the Langmuir isotherm model. Surface protection properties of the sulphonamides were further confirmed by SEM plates that showed less damaged surface of Al for the inhibited process compared to the uninhibited one. DFT results suggest that the binding energy for the inhibitors on the Al surface results in an energy that is less than 30 kJ/mol, which is an indication that the interactions are van der Waal type of interaction, suggesting physisorption mechanism.

scholarly journals Measuring the structure and equation of state of polyethylene terephthalate at megabar pressures

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
J. Lütgert ◽  
J. Vorberger ◽  
N. J. Hartley ◽  
K. Voigt ◽  
M. Rödel ◽  
...  
Keyword(s):  
Equation Of State ◽  
Polyethylene Terephthalate ◽  
Density Functional ◽  
Equations Of State ◽  
Md Simulations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Shock Hugoniot ◽  
Highly Correlated

AbstractWe present structure and equation of state (EOS) measurements of biaxially orientated polyethylene terephthalate (PET, $$({\hbox {C}}_{10} {\hbox {H}}_8 {\hbox {O}}_4)_n$$ ( C 10 H 8 O 4 ) n , also called mylar) shock-compressed to ($$155 \pm 20$$ 155 ± 20 ) GPa and ($$6000 \pm 1000$$ 6000 ± 1000 ) K using in situ X-ray diffraction, Doppler velocimetry, and optical pyrometry. Comparing to density functional theory molecular dynamics (DFT-MD) simulations, we find a highly correlated liquid at conditions differing from predictions by some equations of state tables, which underlines the influence of complex chemical interactions in this regime. EOS calculations from ab initio DFT-MD simulations and shock Hugoniot measurements of density, pressure and temperature confirm the discrepancy to these tables and present an experimentally benchmarked correction to the description of PET as an exemplary material to represent the mixture of light elements at planetary interior conditions.

scholarly journals H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations

Catalysts ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1306
Author(s):  
Francesco Ferrante ◽  
Antonio Prestianni ◽  
Marco Bertini ◽  
Dario Duca
Keyword(s):  
Atomic Hydrogen ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Md Simulations ◽  
Vacant Site ◽  
Functional Theory ◽  
H2 Adsorption ◽  
Palladium Cluster ◽  
Supported Palladium ◽  
Dynamics Simulations

Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.

scholarly journals Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 704-713
Author(s):  
Younas Aouine ◽  
Aaziz Jmiai ◽  
Anouar Alami ◽  
Abdallah El Asri ◽  
Souad El Issami ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Computational Study ◽  
Benzyl Bromide ◽  
13C Nmr Spectroscopy ◽  
Alkylation Reaction ◽  
Computational Studies ◽  
Functional Theory ◽  
1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

scholarly journals Practical and Theoretical Study on the Inhibitory Influences of New Azomethine Derivatives Containing an 8-Hydroxyquinoline Moiety for the Corrosion of Carbon Steel in 1 M HCl

2018 ◽  
Vol 34 (6) ◽  
pp. 3016-3029 ◽  
Author(s):  
A. El-Yaktini ◽  
A. Lachiri ◽  
M. El-Faydy ◽  
F. Benhiba ◽  
H. Zarrok ◽  
...  
Keyword(s):  
Carbon Steel ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Density Functional Theory Method ◽  
Steel Corrosion ◽  
Experimental Results ◽  
Chemical Parameters ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Inhibition Ability

The inhibition ability of a new Azomethine derivatives containing the 8-hydroxyquinoline (BDHQ and MDHQ) towards carbon steel corrosion in HCl solution was studied at various concentrations and temperatures using weight loss, polarization curves and electrochemical impedance spectroscopy (EIS) methods. The experimental results reveal that BDHQ and MDHQ are efficient mixed type corrosion inhibitors, and their inhibition efficiencies increase with increasing concentration. The adsorption of these inhibitors on mild steel surface obeys Langmuir isotherm. Quantum chemical parameters are calculated using the Density Functional Theory method (DFT) and Monte Carlo simulations. Correlation between theoretical and experimental results is discussed.

Wechselwirkungen in Molekülkristallen, 166 [1, 2]. Polyiod-Moleküle I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 und HCI3: Strukturbestimmung nach Kristallzüchtung oder durch Dichtefunktionaltheorie-Berechnung / Interaction in Molecular Crystals, 166 [1, 2], Polyiodo Molecules I2C=CI2, (IC)4S, (IC)4 NH, (IC)4N-CH and HCI3: Structure Determination Following Crystallization or by Density Functional Theory Calculation

2001 ◽  
Vol 56 (1) ◽  
pp. 13-24 ◽  
Author(s):  
Hans Bock ◽  
Sven Holl ◽  
Volker Krenzel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Crystal Packing ◽  
Density Functional Theory Calculation ◽  
Density Functional Theory Calculations ◽  
Structural Data ◽  
Basis Sets ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Density Functional Theory Optimization

Abstract The structures of tri-and tetraiodo-substituted carbon compounds are determined either expe­rimentally by X-Ray Structure Analysis or, because crystallization of tetraiodothiophene could not be achieved, approximated by Density Functional Theory optimization of structural data from a donor/acceptor complex. The structures show noteworthy details such as a second po­lymorph of tetraiodoethene crystallized by sublimation or herringbone crystal packing patterns of tetraiodopyrrole derivatives. All molecular geometries are discussed and compared based on relativistic density functional theory calculations with 6 -31G* basis sets including iodine pseudopotentials. They reproduce even finer structural details due to van der Waals repulsion of the bulky iodo substituents. Natural Bond Orbital (NBO) charge distributions suggest positive partial charges at all iodine centers with the strongest polarization Cδ㊀ → Iδ㊉ in HCI3, which contains well over 97% iodine.

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